CAS号:13079-95-3-（-）-芝麻素 - (-)-Sesamin-科华智慧

1. 主信息

英文名:	(-)-Sesamin
中文名:	（-）-芝麻素
CAS编号:	13079-95-3
化学分子式：	C₂₀H₁₈O₆
化学分子量：	354.4 g/mol
SMILES：	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
来源：	蕺菜细辛银杏
结构类型：	木质素类
其它名称或标识：	-

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 44 49 0 1 0 0 0 0 0999 V2000 1.1968 -1.4929 0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 1.4897 0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -1.3397 -1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 1.3430 -1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9467 0.5970 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9472 -0.5941 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 0.4829 -0.3053 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5764 -0.4845 -0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4940 -0.0856 0.7854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4939 0.0827 0.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0804 -1.8000 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 1.7979 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 0.1293 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -0.1307 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -0.7940 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 0.7942 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 1.2596 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 -1.2613 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -0.5546 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 0.5562 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 1.4787 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 -1.4790 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 0.5512 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.5499 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0605 -0.6035 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 0.6075 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 0.5299 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -0.5306 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 0.3418 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.3463 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 -2.4989 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -2.2917 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 2.4964 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 2.2905 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -1.6691 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 1.6695 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 1.9768 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -1.9797 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 2.3486 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4828 -2.3491 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3897 -0.3290 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 -1.2521 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3893 0.3347 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8178 1.2561 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 6 24 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole

4.2 InChl

InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m1/s1

4.3 InChlKey

PEYUIKBAABKQKQ-NSMLZSOPSA-N

4.4 Canonical SMILES

C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6

4.5 lsomeric SMILES

C1[C@@H]2[C@@H](CO[C@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.883722 -0.389292 0 0
M  V30 2 C 1.67576 0.182422 0 0
M  V30 3 C 0.685723 1.55398 0 0
M  V30 4 C 1.47799 2.12587 0 0
M  V30 5 O 2.36172 1.73658 0 0
M  V30 6 C 2.46803 0.754308 0 0
M  V30 7 C 3.36066 0.35688 0 0
M  V30 8 C 4.20687 0.845437 0 0
M  V30 9 C 5.05307 0.35688 0 0
M  V30 10 C 5.05307 -0.620232 0 0
M  V30 11 C 4.20687 -1.10879 0 0
M  V30 12 C 3.36066 -0.620232 0 0
M  V30 13 O 5.98236 -0.922176 0 0
M  V30 14 C 6.55669 -0.131676 0 0
M  V30 15 O 5.6274 -0.43362 0 0
M  V30 16 C -0.106311 0.982268 0 0
M  V30 17 O 0 -0 0 0
M  V30 18 C -0.99868 1.37958 0 0
M  V30 19 C -1.48709 0.533626 0 0
M  V30 20 C -2.46391 0.533626 0 0
M  V30 21 C -2.95232 1.37958 0 0
M  V30 22 C -2.46391 2.22553 0 0
M  V30 23 C -1.48709 2.22553 0 0
M  V30 24 O -3.90779 1.17648 0 0
M  V30 25 C -4.0099 0.205016 0 0
M  V30 26 O -3.35628 0.930934 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 1 2
M  V30 3 1 2 6
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 16
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 12
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 15
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 18 23
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 20 26
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 24
M  V30 29 2 22 23
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
樟树皮	Camphortree Bark	Cinnamomum camphora

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型